1-(1H-indazol-5-yl)ethan-1-amine

• ChemBase ID: 87451
• Molecular Formular: C9H11N3
• Molecular Mass: 161.20374
• Monoisotopic Mass: 161.09529737
• SMILES: n1cc2cc(ccc2[nH]1)C(C)N
• Canonical SMILES: CC(c1ccc2c(c1)cn[nH]2)N
• InChI: InChI=1S/C9H11N3/c1-6(10)7-2-3-9-8(4-7)5-11-12-9/h2-6H,10H2,1H3,(H,11,12)
• InChIKey: XAOQGHCTRDZPSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-indazol-5-yl)ethan-1-amine
• IUPAC Traditional name: 1-(1H-indazol-5-yl)ethanamine
• Synonyms: 1-(1H-Indazol-5-yl)ethylamine; 5-(1-Aminoethyl)-1H-indazole

Database IDs

• PubChem SID: 162104503
• PubChem CID: 44119238

CALCULATED PROPERTIES

• Acid pKa: 13.553609
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.158518
• LogD (pH = 7.4): -1.3015156
• Log P: 0.8386511
• Molar Refractivity: 48.9653 cm^3
• Polarizability: 19.89941 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant